smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=C(SC=C1N)C#C | C#Cc1scc(N)c1CC | false | CCC1CCC(C)C1CC | c1ccsc1 | 151.234 | 46.0444 | 1.874 | 2 | 1 | 19 | 26.02 |
NCC(C=C)=CS(N)(=O)=O | C=CC(=CS(N)(=O)=O)CN | false | CCC(CC)CC(C)(C)C | 162.214 | 40.4416 | -0.6965 | 3 | 2 | 20 | 86.18 | |
OC1CC1CC1=CSN=C1 | OC1CC1Cc1cnsc1 | false | CC1CC1CC1CCCC1 | c1nscc1CC1CC1 | 155.222 | 39.9318 | 1.0664 | 3 | 1 | 19 | 33.12 |
CC#CC(=C)S(=O)(=O)CO | C=C(C#CC)S(=O)(=O)CO | false | CCCC(C)C(C)(C)CC | 160.194 | 38.5956 | -0.112 | 3 | 1 | 18 | 54.37 | |
CS(=O)(=O)C1=CCC2NC12 | CS(=O)(=O)C1=CCC2NC12 | true | CC(C)(C)C1CCC2CC21 | C1=CC2NC2C1 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 56.08 |
CC(=C)C1=NN=CS1(=O)=O | C=C(C)C1=NN=CS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)C=NN=C1 | 158.182 | 39.6608 | 0.3327 | 4 | 0 | 16 | 58.86 |
CC1(O)COC2=C1SN=C2 | CC1(O)COc2cnsc21 | false | CC1(C)CCC2CCCC21 | c1nsc2c1OCC2 | 157.194 | 37.1798 | 0.743 | 4 | 1 | 17 | 42.35 |
CNN=CCC1=CC=CS1 | CNN=CCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.238 | 45.5747 | 1.4958 | 3 | 1 | 20 | 24.39 |
C=CC1=C2CC(=O)C2=NS1 | C=Cc1snc2c1CC2=O | false | CCC1CCC2C(C)CC12 | O=C1Cc2csnc21 | 151.19 | 40.2395 | 1.5249 | 3 | 0 | 15 | 29.96 |
CC(C)N1CCN(C)C1=S | CC(C)N1CCN(C)C1=S | true | CC(C)C1CCC(C)C1C | S=C1NCCN1 | 158.27 | 47.07 | 0.9271 | 1 | 0 | 24 | 6.48 |
O=S1(=O)CCC2(CO2)CC1 | O=S1(=O)CCC2(CC1)CO2 | false | CC1(C)CCC2(CC1)CC2 | O=S1(=O)CCC2(CC1)CO2 | 162.21 | 36.5708 | -0.036 | 3 | 0 | 20 | 46.67 |
CN1C(C1(C)C)S(C)(=O)=O | CN1C(S(C)(=O)=O)C1(C)C | false | CC1C(C(C)(C)C)C1(C)C | C1CN1 | 163.242 | 40.4738 | 0.0811 | 3 | 0 | 23 | 37.15 |
CC1=C(NC=O)C(O)=CS1 | Cc1scc(O)c1NC=O | false | CCCC1C(C)CCC1C | c1ccsc1 | 157.194 | 40.4075 | 1.33042 | 3 | 2 | 17 | 49.33 |
ClC1=CC=CC(Cl)=C1C#N | N#Cc1c(Cl)cccc1Cl | false | CCC1C(C)CCCC1C | c1ccccc1 | 172.014 | 41.177 | 2.86508 | 1 | 0 | 13 | 23.79 |
COC=CC1=C(Cl)C=NN1 | COC=Cc1[nH]ncc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 158.588 | 39.6407 | 1.6802 | 2 | 1 | 17 | 37.91 |
CC1NC(=S)N(C)C11CC1 | CC1NC(=S)N(C)C12CC2 | false | CC1CC(C)C2(CC2)C1C | S=C1NCC2(CC2)N1 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.27 |
CC1=C2C(=O)NSC2=NN1 | Cc1[nH]nc2s[nH]c(=O)c12 | false | CC1CCC2CCC(C)C12 | O=c1[nH]sc2n[nH]cc12 | 155.182 | 39.3284 | 0.62112 | 3 | 2 | 15 | 61.54 |
C#CC1=CC(=CS1)C1CC1 | C#Cc1cc(C2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CC2)cs1 | 148.23 | 44.229 | 2.6068 | 1 | 0 | 18 | 0 |
O=S1(=O)N=CN2C=CC=C12 | O=S1(=O)N=Cn2cccc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=Cn2cccc21 | 156.166 | 35.5078 | 0.0668 | 3 | 0 | 14 | 51.43 |
NCC(=C)C1=C(O)SN=C1 | C=C(CN)c1cnsc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 41.8672 | 0.8206 | 4 | 2 | 18 | 59.14 |
CC1(CC1O)S(=O)(=O)NN | CC1(S(=O)(=O)NN)CC1O | false | CCC(C)(C)C1(C)CC1C | C1CC1 | 166.202 | 35.2717 | -1.6972 | 4 | 3 | 20 | 92.42 |
CC(C)=CC(O)S(O)(=O)=O | CC(C)=CC(O)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 166.198 | 36.9864 | 0.1588 | 3 | 2 | 20 | 74.6 | |
O=CC1=NSC2=C1C=CO2 | O=Cc1nsc2occc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2o1 | 153.162 | 37.2735 | 1.7018 | 4 | 0 | 13 | 43.1 |
NC1=NC(CO)=C(S1)C=C | C=Cc1sc(N)nc1CO | false | CCC1CC(C)CC1CC | c1cscn1 | 156.21 | 42.5402 | 0.8606 | 4 | 2 | 18 | 59.14 |
CCOC1=COC(C)=C1Cl | CCOc1coc(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 160.6 | 39.624 | 2.64012 | 2 | 0 | 19 | 22.37 |
CC(OC1=NC=NS1)C#C | C#CC(C)Oc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 154.194 | 38.832 | 0.9386 | 4 | 0 | 16 | 35.01 |
CC12CC1(C)N(N)C(=S)N2 | CC12CC1(C)N(N)C(=S)N2 | true | CC1CC2(C)CC2(C)C1C | S=C1NC2CC2N1 | 157.242 | 43.1871 | -0.0287 | 2 | 2 | 21 | 41.29 |
COCC1CN1S(C)(=O)=O | COCC1CN1S(C)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CN1 | 165.214 | 37.2138 | -0.7234 | 3 | 0 | 21 | 46.38 |
CCN1C=CSC1=NC=N | CCn1ccsc1=NC=N | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 155.226 | 42.3297 | 1.07727 | 3 | 1 | 19 | 41.14 |
CC1N(C)C(=S)NC1(C)C | CC1N(C)C(=S)NC1(C)C | true | CC1CC(C)(C)C(C)C1C | S=C1NCCN1 | 158.27 | 47.0377 | 0.9734 | 1 | 1 | 24 | 15.27 |
CC1=C2C(O)CN2C=C1Cl | Cc1c(Cl)cn2c1C(O)C2 | false | CC1CC2CC(C)C2C1C | c1cc2n(c1)CC2 | 157.6 | 39.1388 | 1.49692 | 2 | 1 | 18 | 25.16 |
S=C1NCCC2CC2ON1 | S=C1NCCC2CC2ON1 | true | CC1CCCC2CC2CC1 | S=C1NCCC2CC2ON1 | 158.226 | 41.3334 | 0.1743 | 2 | 2 | 20 | 33.29 |
O=C1CC2=C(C1)SC(=O)N2 | O=C1Cc2[nH]c(=O)sc2C1 | false | CC1CC2CC(C)CC2C1 | O=C1Cc2[nH]c(=O)sc2C1 | 155.178 | 37.3547 | 0.1041 | 3 | 1 | 15 | 49.93 |
CC1=C(C=C)C(CO)=NS1 | C=Cc1c(CO)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.222 | 42.8648 | 1.58682 | 3 | 1 | 19 | 33.12 |
CON1C=CC2=C1N=CS2 | COn1ccc2scnc21 | false | CCC1CCC2CCCC12 | c1cc2scnc2[nH]1 | 154.194 | 40.114 | 1.1562 | 4 | 0 | 16 | 27.05 |
CS(=O)(=O)C=CCOC=C | C=COCC=CS(C)(=O)=O | false | CCCCCCC(C)(C)C | 162.21 | 40.1328 | 0.7048 | 3 | 0 | 20 | 43.37 | |
NS(=O)(=O)C1=NC2CC2N1 | NS(=O)(=O)C1=NC2CC2N1 | true | CC(C)(C)C1CC2CC2C1 | C1=NC2CC2N1 | 161.186 | 35.8709 | -1.625 | 4 | 2 | 17 | 84.55 |
CC(=O)CC1=NSC=C1N | CC(=O)Cc1nscc1N | false | CC(C)CC1CCCC1C | c1cnsc1 | 156.21 | 40.9114 | 0.8568 | 4 | 1 | 18 | 55.98 |
CC1(C)CN(C=N1)C(N)=S | CC1(C)CN(C(N)=S)C=N1 | false | CC(C)C1CCC(C)(C)C1 | C1=NCCN1 | 157.242 | 46.0624 | 0.3525 | 2 | 1 | 21 | 41.62 |
NCC=CN1SN=CC1=O | NCC=Cn1sncc1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 157.198 | 40.7584 | -0.2658 | 5 | 1 | 17 | 60.91 |
CC1=C(C#C)S(=O)(=O)CC1 | C#CC1=C(C)CCS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 156.206 | 39.9368 | 0.7121 | 2 | 0 | 18 | 34.14 |
CC(C#N)C1=CC(=N)SN1 | CC(C#N)c1cc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1cc[nH]s1 | 153.21 | 38.5524 | 1.18275 | 3 | 2 | 17 | 63.43 |
CCC1=CSN=C1C=CC | CC=Cc1nscc1CC | false | CCCC1CCCC1CC | c1cnsc1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
C=NNC1CNCS1(=O)=O | C=NNC1CNCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNC1 | 163.202 | 38.2622 | -1.5068 | 5 | 2 | 19 | 70.56 |
CC(=CC(N)=O)S(N)(=O)=O | CC(=CC(N)=O)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 164.186 | 36.0586 | -1.336 | 3 | 2 | 18 | 103.25 | |
O=S1(=O)OC2CCC1C=C2 | O=S1(=O)OC2C=CC1CC2 | false | CC1(C)CC2CCC1CC2 | O=S1(=O)OC2C=CC1CC2 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
OCCNCC1=CC=CS1 | OCCNCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 157.238 | 43.1115 | 0.83 | 3 | 2 | 21 | 32.26 |
CNCCC1CS(=O)(=O)O1 | CNCCC1CS(=O)(=O)O1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
C=CC1=NC=C(OC=O)S1 | C=Cc1ncc(OC=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.178 | 38.897 | 1.3213 | 4 | 0 | 15 | 39.19 |
CC1=CSC(CC(O)=O)=C1 | Cc1csc(CC(=O)O)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.206 | 40.3958 | 1.68362 | 2 | 1 | 18 | 37.3 |
CC1CC1N1SC=NC1=O | CC1CC1n1scnc1=O | false | CC1CCCC1C1CC1C | O=c1ncsn1C1CC1 | 156.21 | 39.192 | 0.8857 | 4 | 0 | 18 | 34.89 |
C=CN1CC2OC2S1(=O)=O | C=CN1CC2OC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)NCC2OC21 | 161.182 | 34.4838 | -0.4998 | 3 | 0 | 17 | 49.91 |
CC(=C)OC1=NC(O)=CS1 | C=C(C)Oc1nc(O)cs1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.194 | 39.2208 | 1.7611 | 4 | 1 | 17 | 42.35 |
OC1=CN2C(CS2(=O)=O)=N1 | O=S1(=O)Cc2nc(O)cn21 | false | CC1CC2CC(C)(C)C2C1 | O=S1(=O)Cc2nccn21 | 160.154 | 31.9136 | -0.7198 | 5 | 1 | 14 | 72.19 |
CC(O)C1=CC(N)=C(O)S1 | CC(O)c1cc(N)c(O)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 159.21 | 41.03 | 1.0892 | 4 | 3 | 19 | 66.48 |
CNS(=O)(=O)CC(=O)C=C | C=CC(=O)CS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 163.198 | 38.0505 | -0.7093 | 3 | 1 | 19 | 63.24 | |
CC1=C(SC(N1)=NO)C#C | C#Cc1sc(=NO)[nH]c1C | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 154.194 | 38.6912 | 0.65582 | 3 | 2 | 16 | 48.38 |
ON1C(=N)CC2=CSC=C12 | N=C1Cc2cscc2N1O | false | CC1CC2CCCC2C1C | N=C1Cc2cscc2N1 | 154.194 | 40.0152 | 1.47707 | 3 | 2 | 16 | 47.32 |
CC=C1CCC2=C1SC=C2 | CC=C1CCc2ccsc21 | false | CCC1CCC2CCCC12 | C=C1CCc2ccsc21 | 150.246 | 46.291 | 3.0976 | 1 | 0 | 20 | 0 |
NC1=NC2=C(S1)C=CCN2 | Nc1nc2c(s1)C=CCN2 | false | CC1CC2CCCCC2C1 | C1=Cc2scnc2NC1 | 153.21 | 44.0501 | 1.164 | 4 | 2 | 17 | 50.94 |
CC(O)C1=CSC(N)=C1Cl | CC(O)c1csc(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 177.656 | 44.3752 | 2.037 | 3 | 2 | 18 | 46.25 |
NC1=CS(=O)(=O)N(C1)C=O | NC1=CS(=O)(=O)N(C=O)C1 | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCN1 | 162.17 | 33.9602 | -1.4117 | 4 | 1 | 16 | 80.47 |
O=CCCN=C1NN=CS1 | O=CCCN=c1[nH]ncs1 | false | CCCCCC1CCCC1 | N=c1[nH]ncs1 | 157.198 | 37.5757 | -0.0391 | 4 | 1 | 17 | 58.11 |
CC1CC(CNC(N)=S)O1 | CC1CC(CNC(N)=S)O1 | true | CC(C)CCC1CC(C)C1 | C1COC1 | 160.242 | 43.7401 | -0.003 | 2 | 2 | 22 | 47.28 |
CNN1C(C)C(O)S1(=O)=O | CNN1C(C)C(O)S1(=O)=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 35.2873 | -1.5269 | 4 | 2 | 20 | 69.64 |
OC1=CSC(CC#C)=C1Cl | C#CCc1scc(O)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 172.636 | 43.5308 | 2.2828 | 2 | 1 | 15 | 20.23 |
COCC1=CC(NN)=NS1 | COCc1cc(NN)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 159.214 | 40.6371 | 0.5751 | 5 | 2 | 19 | 60.17 |
NCCN(CC=C)C(N)=S | C=CCN(CCN)C(N)=S | false | CCCC(CCC)C(C)C | 159.258 | 47.6098 | -0.3233 | 2 | 2 | 23 | 55.28 | |
C=C1C2NC2COS1(=O)=O | C=C1C2NC2COS1(=O)=O | true | CC1C2CC2CCC1(C)C | C=C1C2NC2COS1(=O)=O | 161.182 | 34.7235 | -0.7995 | 4 | 1 | 17 | 65.31 |
NC(=S)N1CC(=CN1)C#N | N#CC1=CNN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1=CNNC1 | 154.198 | 40.3231 | -0.54232 | 3 | 2 | 16 | 65.08 |
CCC(CNC)NC(N)=S | CCC(CNC)NC(N)=S | true | CCCC(CC)CC(C)C | 161.274 | 47.9268 | -0.1824 | 2 | 3 | 25 | 50.08 | |
CN1CC(C)(NC1=S)C#N | CN1CC(C)(C#N)NC1=S | false | CCC1(C)CC(C)C(C)C1 | S=C1NCCN1 | 155.226 | 42.3817 | 0.08858 | 2 | 1 | 19 | 39.06 |
CCCC(C)CS(N)(=O)=O | CCCC(C)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 165.258 | 42.0462 | 0.7111 | 2 | 1 | 25 | 60.16 | |
N#CC1CCC2=C1SC=N2 | N#CC1CCc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCC2 | 150.206 | 38.789 | 1.69648 | 3 | 0 | 16 | 36.68 |
C=C(OC=O)C1=CC=NS1 | C=C(OC=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.178 | 38.297 | 1.2868 | 4 | 0 | 15 | 39.19 |
CC1(CN)NC2=CSC=C12 | CC1(CN)Nc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CN2 | 154.238 | 44.3481 | 1.3475 | 3 | 2 | 20 | 38.05 |
CC(N)C1=C(C)SN=C1C | Cc1nsc(C)c1C(C)N | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 156.254 | 44.1904 | 1.77964 | 3 | 1 | 22 | 38.91 |
CC=C1COS(=O)(=O)C=C1 | CC=C1C=CS(=O)(=O)OC1 | false | CCC1CCC(C)(C)CC1 | C=C1C=CS(=O)(=O)OC1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
NCC1=CN2SC=CC2=C1 | NCc1cc2ccsn2c1 | false | CCC1CC2CCCC2C1 | c1cc2ccsn2c1 | 152.222 | 43.1654 | 1.4595 | 3 | 1 | 18 | 30.43 |
CN1CC=C(C=O)S1(=O)=O | CN1CC=C(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=CCN1 | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
ClC1=C(CC=C)SNC1=O | C=CCc1s[nH]c(=O)c1Cl | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 175.64 | 43.8507 | 1.8183 | 2 | 1 | 16 | 32.86 |
CC1(C)CC1S(=O)(=O)NN | CC1(C)CC1S(=O)(=O)NN | true | CCC(C)(C)C1CC1(C)C | C1CC1 | 164.23 | 38.4289 | -0.422 | 3 | 2 | 22 | 72.19 |
C=C1CC=COCS1(=O)=O | C=C1CC=COCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CC=COCS1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CC1(CNC(=S)N1N)C#C | C#CC1(C)CNC(=S)N1N | false | CCC1(C)CCC(C)C1C | S=C1NCCN1 | 155.226 | 43.8651 | -0.5579 | 2 | 2 | 19 | 41.29 |
CCOC1=NS(=O)(=O)C=C1 | CCOC1=NS(=O)(=O)C=C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 161.182 | 37.1208 | 0.2785 | 3 | 0 | 17 | 55.73 |
CC=CC1CS(=O)(=O)NN1 | CC=CC1CS(=O)(=O)NN1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCNN1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 58.2 |
CC(=C)OCC1=NSN=N1 | C=C(C)OCc1nnsn1 | false | CC(C)CCC1CCCC1 | c1nnsn1 | 157.198 | 37.307 | 0.9833 | 5 | 0 | 17 | 47.9 |
CCC1=C(C)SN(O)C1=O | CCc1c(C)sn(O)c1=O | false | CCC1C(C)CC(C)C1C | O=c1ccs[nH]1 | 159.21 | 39.8785 | 1.01792 | 4 | 1 | 19 | 42.23 |
O=C1N2CC2C2=C1SC=N2 | O=C1c2scnc2C2CN12 | false | CC1C2CCCC2C2CC12 | O=C1c2scnc2C2CN12 | 152.178 | 35.8915 | 0.6536 | 3 | 0 | 14 | 32.97 |
CC12CN1C(=N)CS2(=O)=O | CC12CN1C(=N)CS2(=O)=O | true | CC1CC(C)(C)C2(C)CC12 | N=C1CS(=O)(=O)C2CN12 | 160.198 | 36.6245 | -0.57613 | 3 | 1 | 18 | 61 |
CCC1=NC(=N)C(Cl)=CO1 | CCc1nc(=N)c(Cl)co1 | false | CCC1CCC(C)C(C)C1 | N=c1ccocn1 | 158.588 | 36.7457 | 1.36987 | 3 | 1 | 17 | 49.88 |
NC1=COC2=C1C(Cl)=CN2 | Nc1coc2[nH]cc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccoc2[nH]1 | 156.572 | 39.9871 | 1.9965 | 2 | 2 | 15 | 54.95 |
CC1=CCS(=O)(=O)C1(C)O | CC1=CCS(=O)(=O)C1(C)O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CC=CC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CC12CC1OS(=O)(=O)C2=O | CC12CC1OS(=O)(=O)C2=O | true | CC1C(C)(C)CC2CC21C | O=C1C2CC2OS1(=O)=O | 162.166 | 31.5238 | -0.3484 | 4 | 0 | 16 | 60.44 |
O=S1(=O)OC2C=COCC12 | O=S1(=O)OC2C=COCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)OC2C=COCC21 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
NC1CC1N1N=CSC1=O | NC1CC1n1ncsc1=O | false | CC1CCCC1C1CC1C | O=c1scnn1C1CC1 | 157.198 | 38.0034 | -0.4231 | 5 | 1 | 17 | 60.91 |
O=S1(=O)NCC2=CN=CN12 | O=S1(=O)NCc2cncn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCc2cncn21 | 159.17 | 33.3845 | -0.9208 | 4 | 1 | 15 | 63.99 |
ClC1=C(NC=C1)C1CCN1 | Clc1cc[nH]c1C1CCN1 | false | CC1CCCC1C1CCC1 | c1c[nH]c(C2CCN2)c1 | 156.616 | 41.1634 | 1.7025 | 1 | 2 | 19 | 27.82 |
ON1CC2CC2NS1(=O)=O | O=S1(=O)NC2CC2CN1O | false | CC1CC2CC2CC1(C)C | O=S1(=O)NCC2CC2N1 | 164.186 | 32.443 | -1.0859 | 3 | 2 | 18 | 69.64 |
C1CC2=C(OCO1)N=CS2 | c1nc2c(s1)CCOCO2 | false | C1CCC2CCCC2CC1 | c1nc2c(s1)CCOCO2 | 157.194 | 37.265 | 1.0521 | 4 | 0 | 17 | 31.35 |
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